CID 1387077

377055-36-2

Structural Information

Molecular Formula
C19H25N5O4
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(CCO)CCO)CCCC3=CC=CC=C3
InChI
InChI=1S/C19H25N5O4/c1-22-16-15(17(27)21-19(22)28)24(9-5-8-14-6-3-2-4-7-14)18(20-16)23(10-12-25)11-13-26/h2-4,6-7,25-26H,5,8-13H2,1H3,(H,21,27,28)
InChIKey
NRVMZIDBHPNJRC-UHFFFAOYSA-N
Compound name
8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-phenylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.19064 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.197916 191.9
[M+Na]+ 410.179858 200.6
[M-H]- 386.183364 192.8
[M+NH4]+ 405.224463 199.4
[M+K]+ 426.153798 194.4
[M+H-H2O]+ 370.187900 181.6
[M+HCOO]- 432.188841 209.1
[M+CH3COO]- 446.204491 219.4
[M+Na-2H]- 408.165306 193.8
[M]+ 387.19009142 196.8
[M]- 387.19118858 196.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.